GENERAL INFO

Title: 000150506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1739.36653804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1912 -1.7394 -0.3183 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6129 -134.4163 -130.2322 12.6080 -2.6754 -1.5968

JOB |

Energies

Energy Value Units
SCF Done: -1739.36653906 Eh
Zero-point correction 0.217458 Eh
Thermal correction to Energy 0.236521 Eh
Thermal correction to Enthalpy 0.237465 Eh
Thermal correction to Gibbs Free Energy 0.167067 Eh
Sum of electronic and zero-point Energies -1739.149081 Eh
Sum of electronic and thermal Energies -1739.130018 Eh
Sum of electronic and thermal Enthalpies -1739.129074 Eh
Sum of electronic and thermal Free Energies -1739.199472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1551 1.7107 0.7070 4.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0562 -133.2327 -130.9747 -13.9250 -0.6662 -2.1050

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